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EC number: 267-636-0 | CAS number: 67905-17-3
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from computational model developed by USEPA.
- Qualifier:
- according to guideline
- Guideline:
- other: Modelling database
- Principles of method if other than guideline:
- Data is from HENRYWIN (v3.20)
- GLP compliance:
- not specified
- Key result
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: 0.00000000000000942 (9.42E-015) Pa-m3/mole
- Conclusions:
- Henry's Law constant of test chemical was estimated to be 0.00000000000000942 (9.42E-015) Pa-m3/mole at 25 deg.C
- Executive summary:
Henry's Law constant of test chemical was estimated to be 0.00000000000000942 (9.42E-015) Pa-m3/mole at 25 deg.C
Reference
HENRYWIN (v3.20) Program Results:
=============================
Bond Est : 9.30E-020 atm-m3/mole (9.42E-015 Pa-m3/mole)
Group Est: Incomplete
SMILES : O=C(Nc(ccc(Nc(c(c(c(O)c1)C(=O)c(c2ccc3)c3)C2(=O))c1)c4)c4)C
CHEM : Acetamide, N-[4-[(9,10-dihydro-4-hydroxy-9,10-dioxo-1-anthracenyl)ami no]phenyl]-
MOL FOR: C22 H16 N2 O4
MOL WT : 372.38
--------------------------- HENRYWIN v3.20 Results -------------------------- ----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE ----------+---------------------------------------------+---------+----------
HYDROGEN | 3 Hydrogen to Carbon (aliphatic) Bonds | | -0.3590
HYDROGEN | 10 Hydrogen to Carbon (aromatic) Bonds | | -1.5429
HYDROGEN | 1 Hydrogen to Oxygen Bonds | | 3.2318
HYDROGEN | 2 Hydrogen to Nitrogen Bonds | | 2.5670
FRAGMENT | 1 C-CO | | 1.7057
FRAGMENT | 18 Car-Car | | 4.7485
FRAGMENT | 1 Car-OH | | 0.5967
FRAGMENT | 4 Car-CO | | 4.9549
FRAGMENT | 1 CO-N | | 2.4261
FRAGMENT | 3 Car-N | | 2.1912
FACTOR | 1 ortho-C(=O) to -OH | | -3.1000
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 17.420 ----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 9.30E-020 atm-m3/mole
= 3.80E-018 unitless
= 9.42E-015 Pa-m3/mole
Description of key information
Henry's Law constant of test chemical was estimated to be 0.00000000000000942 (9.42E-015) Pa-m3/mole at 25 deg.C
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0
- at the temperature of:
- 25 °C
Additional information
Henry's Law constant of test chemical was estimated to be 0.00000000000000942 (9.42E-015) Pa-m3/mole at 25 deg.C
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